Gaussian 16 GINC-COMP-4-27 MICNIC Title CardRequired ES64L-G16RevC.01 25-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 44 44 444 (5D, 7F) 6-311++G(2d,2p) 66 66 C1[X(C10H12O2)] C1[X(C10H12O2)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 152.1058 0 1 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27113.1.all.q/Gau-299935.inp" -scrdir="/scratch/27113.1.all.q/" nprocshared=20 mem=80GB chk=eugenol_16.chk # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.4071 1.3495 1.5072 1.3477 1.0841 1.4307 1.4144 1.3566 1.3994 1.3459 1.0835 1.0836 1.425 1.1107 1.1106 1.1092 1.0142 1.1125 1.1115 1.5044 1.0863 1.336 1.0857 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 119.2667 119.8933 120.8382 120.9265 119.551 119.5225 118.1954 115.9874 125.8171 119.2287 121.3728 119.3985 121.4596 120.1279 118.4124 120.9217 120.3181 118.7597 110.6349 110.6246 108.5298 111.9303 107.5015 107.4585 120.2427 114.4783 108.9761 111.1598 110.2262 106.9782 111.4748 107.9903 118.8543 121.9937 119.1517 121.2146 119.9422 118.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 17 17 17 17 17 17 20 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 24 0.3307 -179.6233 179.8589 -0.095 -0.3884 179.8547 -179.9121 0.331 0.0 -117.6592 122.6338 179.5207 61.8615 -57.8455 -0.0382 179.9712 179.9158 -0.0748 -0.1987 179.7482 179.7909 -0.2621 179.1208 -0.8691 0.148 -179.9049 -179.8 0.1471 0.0 179.9468 0.1514 179.9119 -179.7967 -0.0361 -61.6676 62.9528 -179.3865 61.9482 -118.254 -176.8975 2.9003 -59.6605 120.1373 0.241 -179.9083 -179.9618 -0.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 468 A 444 A 648 468 671.1040430820 24 1.00e+00 60 F Berny optimization. local minimum Step number 40 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00326 0.00340 0.01170 0.01638 0.01653 0.01782 0.02158 0.02293 0.02479 0.02674 0.02732 0.02771 0.02802 0.02896 0.02959 0.03211 0.04862 0.06430 0.09636 0.09830 0.10977 0.12906 0.13707 0.14111 0.15478 0.15828 0.15997 0.16124 0.16250 0.17339 0.17615 0.18583 0.20584 0.21433 0.21871 0.22976 0.23663 0.24732 0.25302 0.27215 0.31487 0.31580 0.32160 0.32484 0.32577 0.32738 0.33327 0.34472 0.34826 0.35293 0.35391 0.35488 0.35600 0.35692 0.37140 0.42786 0.43572 0.45842 0.47016 0.48698 0.51492 0.53517 0.55745 0.58130 0.58411 -4.86187301e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.64153 2.61898 2.85472 2.61201 2.04521 2.64883 2.57662 2.60685 2.55995 2.62951 2.04544 2.04784 2.66473 2.06609 2.06630 2.05477 1.81938 2.06880 2.06790 2.82844 2.05471 2.50726 2.05052 2.04638 2.07085 2.09423 2.11804 2.10298 2.07851 2.10167 2.10009 2.19417 1.98892 2.08263 2.09779 2.10276 2.09607 2.07171 2.11540 2.11373 2.08805 2.08141 1.94036 1.93992 1.85543 1.90858 1.90957 1.90908 2.05254 1.87564 1.92266 1.88874 1.97939 1.85917 1.90365 1.90630 2.02153 2.17999 2.08163 2.11744 2.12198 2.04374 -0.00709 3.12603 3.12226 -0.02780 0.00632 -3.13771 -3.12285 0.01630 -1.22082 3.03622 0.91833 1.90819 -0.11795 -2.23584 0.00336 3.14159 -3.12966 0.00858 0.00130 3.13882 -3.13731 0.00021 -0.00118 3.13724 -0.00211 3.13745 -3.13961 -0.00006 0.00025 3.13771 -0.00176 -3.14092 -3.14126 0.00276 -1.06278 1.06768 -3.13956 1.00931 -2.12305 -3.12424 0.02659 -1.09870 2.05213 -0.00478 -3.13706 -3.13684 0.01406 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00005 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00005 -0.00001 -0.00000 0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00007 -0.00014 -0.00019 0.00002 0.00003 0.00015 0.00015 -0.00034 -0.00031 -0.00034 -0.00046 -0.00044 -0.00047 -0.00000 0.00001 0.00004 0.00006 0.00002 -0.00003 0.00001 -0.00005 -0.00009 -0.00008 -0.00002 -0.00004 0.00004 0.00001 0.00014 0.00008 -0.00000 -0.00001 0.00002 0.00001 0.00017 0.00018 0.00015 0.00034 0.00043 0.00030 0.00039 0.00035 0.00044 -0.00011 -0.00013 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00000 0.00003 -0.00026 -0.00024 -0.00026 -0.00029 -0.00027 -0.00029 0.00002 0.00001 0.00004 0.00003 -0.00004 0.00002 -0.00002 0.00003 0.00020 0.00019 0.00002 0.00001 -0.00003 -0.00004 -0.00006 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00008 -0.00011 -0.00008 -0.00014 -0.00023 -0.00015 -0.00024 -0.00016 -0.00025 0.00005 0.00012 -0.00004 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00006 -0.00003 -0.00000 0.00003 -0.00001 0.00003 0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00000 -0.00005 -0.00003 0.00001 0.00000 0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00008 -0.00016 -0.00023 -0.00000 0.00003 0.00015 0.00018 -0.00060 -0.00056 -0.00060 -0.00075 -0.00071 -0.00076 0.00002 0.00002 0.00009 0.00009 -0.00002 -0.00002 -0.00001 -0.00002 0.00011 0.00011 0.00001 -0.00003 0.00001 -0.00003 0.00008 0.00008 0.00000 -0.00003 0.00004 0.00001 0.00008 0.00006 0.00008 0.00020 0.00020 0.00015 0.00016 0.00019 0.00019 -0.00006 -0.00001 -0.00006 -0.00001 2.64151 2.61898 2.85474 2.61201 2.04521 2.64883 2.57664 2.60687 2.55997 2.62948 2.04544 2.04783 2.66471 2.06609 2.06630 2.05478 1.81941 2.06881 2.06790 2.82841 2.05472 2.50726 2.05052 2.04638 2.07088 2.09421 2.11803 2.10299 2.07851 2.10165 2.10006 2.19416 1.98896 2.08264 2.09779 2.10274 2.09608 2.07164 2.11546 2.11370 2.08805 2.08143 1.94034 1.93995 1.85550 1.90855 1.90955 1.90904 2.05251 1.87564 1.92261 1.88872 1.97940 1.85917 1.90367 1.90635 2.02155 2.17998 2.08162 2.11745 2.12201 2.04369 -0.00710 3.12595 3.12210 -0.02803 0.00632 -3.13768 -3.12271 0.01648 -1.22142 3.03566 0.91773 1.90744 -0.11866 -2.23660 0.00337 -3.14158 -3.12957 0.00867 0.00129 3.13880 -3.13732 0.00019 -0.00107 3.13735 -0.00210 3.13742 -3.13960 -0.00009 0.00032 3.13779 -0.00176 -3.14095 -3.14123 0.00277 -1.06270 1.06774 -3.13948 1.00950 -2.12285 -3.12409 0.02675 -1.09851 2.05232 -0.00484 -3.13707 -3.13689 0.01405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001626 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.382431e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.3978 1.3859 1.5107 1.3822 1.0823 1.4017 1.3635 1.3795 1.3547 1.3915 1.0824 1.0837 1.4101 1.0933 1.0934 1.0873 0.9628 1.0948 1.0943 1.4967 1.0873 1.3268 1.0851 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 118.6512 119.9904 121.3546 120.4916 119.0897 120.4169 120.3265 125.7167 113.9566 119.326 120.1943 120.4793 120.0958 118.7004 121.2037 121.1077 119.6364 119.2558 111.1744 111.149 106.3086 109.3535 109.4101 109.382 117.6019 107.4662 110.1601 108.2171 113.4106 106.5228 109.0712 109.2232 115.8252 124.9042 119.2685 121.3203 121.5803 117.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 17 17 17 17 17 17 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 -0.4065 179.1084 178.8921 -1.593 0.3622 -179.7777 -178.9263 0.9337 -69.9479 173.9627 52.6165 109.3313 -6.7582 -128.1043 0.1923 -180.0 -179.3161 0.4916 0.0747 179.8411 -179.7545 0.0119 -0.0677 179.7507 -0.1207 179.7624 -179.8864 -0.0033 0.0141 179.7777 -0.101 -179.9616 -179.9812 0.1582 -60.8931 61.1736 -179.8837 57.8291 -121.6416 -179.0059 1.5235 -62.9511 117.5782 -0.2738 -179.7406 -179.7275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 10061000 10061000 10061000 10061000 10061000 10061000 10061003 10081000 10081000 10011000 10011000 10011000 10011000 10011000 10011000 10011000 10061003 10011000 10011000 10061002 10011000 10061002 10011000 10011000 152.1058 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0.64691 0.65927 0.66047 0.67094 0.68080 0.68232 0.68817 0.69144 0.69996 0.70814 0.71017 0.72832 0.73316 0.73793 0.73879 0.75305 0.75958 0.76703 0.77226 0.78173 0.78780 0.79470 0.81009 0.81223 0.82255 0.82623 0.82904 0.83740 0.84978 0.85452 0.86492 0.88999 0.89227 0.89833 0.90641 0.92067 0.93743 0.95404 0.96287 0.97208 0.97725 0.98911 1.00489 1.02244 1.02622 1.03518 1.04534 1.06005 1.06622 1.08195 1.09081 1.09929 1.11209 1.12191 1.13147 1.13768 1.14100 1.14674 1.16326 1.17176 1.18193 1.19351 1.20522 1.21046 1.21983 1.23339 1.24763 1.25134 1.25879 1.27514 1.28265 1.29784 1.30331 1.30821 1.32420 1.32672 1.33882 1.35095 1.36898 1.37645 1.38729 1.39090 1.40050 1.41680 1.44315 1.44472 1.45295 1.45577 1.47183 1.47653 1.49017 1.49711 1.50272 1.51581 1.52596 1.53654 1.54447 1.54774 1.56408 1.57407 1.59633 1.60787 1.62834 1.63326 1.65460 1.66686 1.68504 1.70124 1.70713 1.74077 1.76884 1.78323 1.80890 1.83236 1.85429 1.88492 1.91332 1.92915 1.95069 1.96532 1.98345 2.02327 2.03763 2.10574 2.16586 2.17102 2.27183 2.38664 2.44455 2.48352 2.52826 2.54138 2.60796 2.67042 2.69458 2.73020 2.78853 2.82396 2.84088 2.87218 2.87478 2.88281 2.89491 2.92122 2.93934 2.94443 2.95735 2.97395 2.99980 3.02746 3.05187 3.07169 3.11073 3.15408 3.17103 3.19394 3.20275 3.21121 3.21368 3.23303 3.24173 3.26799 3.28085 3.28736 3.29501 3.29877 3.32323 3.32935 3.34060 3.36838 3.38564 3.38812 3.39495 3.40394 3.41377 3.42587 3.44921 3.46238 3.47599 3.48140 3.50825 3.51671 3.52566 3.54225 3.55228 3.57130 3.57603 3.59955 3.60869 3.61748 3.63561 3.64399 3.64684 3.66707 3.68012 3.68476 3.71751 3.72768 3.73448 3.74209 3.75751 3.77374 3.78676 3.79098 3.82069 3.82996 3.83460 3.84559 3.86497 3.89552 3.90434 3.92117 3.94515 3.96122 3.96647 3.98215 3.99885 4.00925 4.01643 4.02208 4.03291 4.04566 4.05004 4.06097 4.06504 4.07380 4.10970 4.14210 4.14570 4.16120 4.17305 4.17927 4.20193 4.23010 4.24244 4.26550 4.28008 4.30038 4.30899 4.31741 4.37836 4.41922 4.43185 4.44929 4.47657 4.49462 4.59314 4.62151 4.76289 4.79139 4.92992 4.96731 5.03547 5.03867 5.07955 5.10384 5.10629 5.13130 5.16352 5.20362 5.21240 5.26164 5.37347 5.57651 5.71375 5.99175 6.28895 6.94066 6.96370 7.04190 7.08409 7.12120 7.22172 7.38922 7.48296 7.56216 7.60522 23.82145 23.91418 24.08298 24.09740 24.17540 24.20776 24.29475 24.31459 24.34037 24.40249 50.16244 50.23209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C O O H H H H H H H C H H C H C H H 0.820074 0.040568 -0.015813 -0.199444 -0.180902 -0.484600 -0.036853 -0.502152 -0.433840 0.059828 0.129214 0.083988 0.099504 0.097949 0.117685 0.288990 0.080443 0.070086 0.097905 0.073588 0.116257 -0.468627 0.066272 0.079881 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8539 -2.2993 -0.2565 2.4661 -74.3494 -62.9386 -73.2108 -4.8953 0.3355 0.4480 -4.1831 7.2276 -3.0445 -4.8953 0.3355 0.4480 30.1400 -15.1614 1.6923 11.3061 -23.9289 -0.9631 0.7005 -7.4121 -0.1544 -0.0624 -2228.6841 -898.6427 -134.5598 -37.7753 7.6591 -37.5051 5.2159 0.7732 2.4370 -501.2008 -371.1539 -198.0016 -7.2225 0.0702 -0.5244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -538.2385041 4.74E-9 4.898E-6 -2.2938502,4.2455308,-1.9516806,-4.2290244,1.3310623,-1.4321322 C01 [X(C10H12O2)] -0.2403135 -0.9302239 0.1352226 0.000011521 0.000010023 0.000004906 0.000000733 0.000001827 -0.000003885 -0.000004769 -0.000004786 0.000001995 -0.000007002 0.000005967 -0.000002008 -0.000015496 -0.000000971 -0.000005503 0.000002380 -0.000001401 -0.000003355 0.000005406 0.000011427 -0.000007062 0.000001430 -0.000006706 0.000001962 0.000000922 0.000011829 -0.000001238 0.000000434 -0.000000499 0.000005274 0.000004900 -0.000001400 0.000001725 0.000000355 -0.000000927 0.000002630 -0.000003202 0.000001151 0.000001312 0.000000478 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